Diffusion properties of tungsten from atomistic simulations with ab initio potentials

K. C. Mundim, L. A.C. Malbouisson, S. Dorfman, D. Fuks, J. Van Humbeeck, V. Liubich

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

Original languageEnglish
Pages (from-to)191-197
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume539
Issue number1-3
DOIs
StatePublished - 20 Apr 2001
Externally publishedYes

Keywords

  • Diffusion
  • Interatomic potentials
  • Non-empirical calculations
  • Tungsten
  • Vacancy

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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